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quack/examples/molecule.BH2
2020-10-13 21:10:49 +02:00

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# nAt nEla nElb nCore nRyd
3 4 3 0 0
# Znuc x y z
B 0.00000000 0.00000000 0.14984923
H 0.00000000 2.01119016 -0.81846345
H 0.00000000 -2.01119016 -0.81846345